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- Double-bond stereo
(2E)-3-[4-(Dimethylamino)phenyl]acrylonitrile
CN(C)c1ccc(cc1)/C=C/C#N
InChI=1S/C11H12N2/c1-13(2)11-7-5-10(6-8-11)4-3-9-12/h3-8H,1-2H3/b4-3+
CSCOHKCYDZVRMQ-ONEGZZNKSA-N
CSID:4524105, http://www.chemspider.com/Chemical-Structure.4524105.html (accessed 19:03, Apr 27, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 300.76 (Adapted Stein & Brown method) Melting Pt (deg C): 66.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000758 (Modified Grain method) Subcooled liquid VP: 0.00187 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 618.9 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5908.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.79E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.776E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -5.398 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7673 Biowin2 (Non-Linear Model) : 0.9519 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4814 (weeks-months) Biowin4 (Primary Survey Model) : 3.2460 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2326 Biowin6 (MITI Non-Linear Model): 0.0776 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9267 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.249 Pa (0.00187 mm Hg) Log Koa (Koawin est ): 7.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E-005 Octanol/air (Koa) model: 6.43E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000434 Mackay model : 0.000962 Octanol/air (Koa) model: 0.000514 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.5536 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 212.7696 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.607 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.603 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.052500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec [Trans-] Half-Life = 21.829 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 10.914 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000698 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 155.5 Log Koc: 2.192 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.852 (BCF = 7.117) log Kow used: 2.02 (estimated) Volatilization from Water: Henry LC: 9.79E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7850 hours (327.1 days) Half-Life from Model Lake : 8.574E+004 hours (3573 days) Removal In Wastewater Treatment: Total removal: 2.27 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0686 1.21 1000 Water 30.1 900 1000 Soil 69.7 1.8e+003 1000 Sediment 0.119 8.1e+003 0 Persistence Time: 832 hr
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